logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


BACHEM-ZINC01737947

 MMsINC code: MMs00482619
Type: Ionized
Formula: C6H17N5O+2
SMILES:   O=C(N)C([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+2/t4-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-47.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.236 g/mol  logS: -0.23576  SlogP: -4.4742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528014  Sterimol/B1: 2.61791  Sterimol/B2: 3.02511  Sterimol/B3: 3.23568
  Sterimol/B4: 3.98458  Sterimol/L: 13.3743 
 
 Surface and Volume Properties
  Accessible surface: 408.471  Positive charged surface: 342.768  Negative charged surface: 65.703  Volume: 176.875
  Hydrophobic surface: 98.4747  Hydrophilic surface: 309.9963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00482618
BACHEM-ZINC01737947